GENERAL INFO

Title: 000183683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 1 N 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -744.825594007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4903 0.1017 -3.7190 4.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8877 -95.1324 -96.3260 12.4192 -5.4931 2.6864

JOB |

Energies

Energy Value Units
SCF Done: -744.825552010 Eh
Zero-point correction 0.230168 Eh
Thermal correction to Energy 0.244011 Eh
Thermal correction to Enthalpy 0.244956 Eh
Thermal correction to Gibbs Free Energy 0.187619 Eh
Sum of electronic and zero-point Energies -744.595384 Eh
Sum of electronic and thermal Energies -744.581541 Eh
Sum of electronic and thermal Enthalpies -744.580596 Eh
Sum of electronic and thermal Free Energies -744.637933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4971 -2.1255 3.0497 4.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7694 -91.9435 -96.4387 -7.6474 -11.2893 -0.4630

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